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BaPr5Sb6

Alexandria ALEX

Alex-ID: agm003678076 · Space group: C2/m (#12)

Basic Information

Formula
BaPr5Sb6
Alex-ID
agm003678076
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
420.20
ų
Cell a
8.0098
Å
Cell b
8.0094
Å
Cell c
8.0238
Å
α angle
60.06
°
β angle
80.36
°
γ angle
70.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPr5Sb6
Ba
1.00 · 8.3%
Pr
5.00 · 41.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-1.1038
eV/atom
Corrected total energy
-63.8224
eV
Raw total energy
-63.8224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

PrSb BaSb

Computed at

2022-04-10 01:57:44.669291

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003678076).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003678076
data_agm003678076
_cell_length_a     8.00977
_cell_length_b     8.00937
_cell_length_c     8.02378
_cell_angle_alpha  60.05938
_cell_angle_beta   80.36093
_cell_angle_gamma  70.39799
_cell_volume       420.20296
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.16240 0.67520 1.00000
  Pr2 Pr 1.00000 0.33180 0.33640 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.66820 0.66360 1.00000
  Pr5 Pr 0.50000 0.83760 0.32480 1.00000
  Sb1 Sb 0.74120 0.08687 0.34656 1.00000
  Sb2 Sb 0.25880 0.56657 0.34656 1.00000
  Sb3 Sb 0.25503 0.26204 1.00000 1.00000
  Sb4 Sb 0.74497 0.73796 0.00000 1.00000
  Sb5 Sb 0.74120 0.43343 0.65344 1.00000
  Sb6 Sb 0.25880 0.91313 0.65344 1.00000
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